Solution structure of spider-venom peptide Hs1a
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 90.3 % (362 of 401) | 98.6 % (208 of 211) | 76.7 % (115 of 150) | 97.5 % (39 of 40) |
Backbone | 83.2 % (173 of 208) | 97.2 % (70 of 72) | 68.6 % (70 of 102) | 97.1 % (33 of 34) |
Sidechain | 98.2 % (221 of 225) | 99.3 % (138 of 139) | 96.2 % (77 of 80) | 100.0 % (6 of 6) |
Aromatic | 94.7 % (36 of 38) | 100.0 % (19 of 19) | 88.2 % (15 of 17) | 100.0 % (2 of 2) |
Methyl | 100.0 % (20 of 20) | 100.0 % (10 of 10) | 100.0 % (10 of 10) |
1. Hs1a
GNDCLGFWSA CNPKNDKCCA NLVCSSKHKW CKGKLSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 4.9, Details pH 4.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hs1a | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % |
Bruker Avance - 900 MHz Equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 4.9, Details pH 4.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hs1a | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % |
Bruker Avance - 900 MHz Equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 4.9, Details pH 4.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hs1a | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % |
Bruker Avance - 900 MHz Equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 4.9, Details pH 4.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hs1a | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % |
Bruker Avance - 900 MHz Equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 4.9, Details pH 4.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hs1a | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % |
Bruker Avance - 900 MHz Equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 4.9, Details pH 4.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hs1a | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % |
Bruker Avance - 900 MHz Equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 4.9, Details pH 4.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hs1a | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % |
Bruker Avance - 900 MHz Equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 4.9, Details pH 4.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hs1a | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % |
Bruker Avance - 900 MHz Equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 4.9, Details pH 4.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hs1a | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25151_2mt7.nef |
Input source #2: Coordindates | 2mt7.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | True (see coordinates for details) |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
A:4:CYS:SG | A:19:CYS:SG | oxidized, CA 54.434, CB 43.435 ppm | oxidized, CA 54.765, CB 41.641 ppm | 2.102 |
A:11:CYS:SG | A:24:CYS:SG | oxidized, CA 54.064, CB 45.772 ppm | oxidized, CA 55.881, CB 38.345 ppm | 1.998 |
A:18:CYS:SG | A:31:CYS:SG | oxidized, CA 56.883, CB 39.062 ppm | oxidized, CA 54.779, CB 39.558 ppm | 2.018 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30----- GNDCLGFWSACNPKNDKCCANLVCSSKHKWCKGKL ||||||||||||||||||||||||||||||||||| GNDCLGFWSACNPKNDKCCANLVCSSKHKWCKGKL
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 35 | 0 | 0 | 100.0 |
Content subtype: combined_25151_2mt7.nef
Assigned chemical shifts
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 211 | 208 | 98.6 |
13C chemical shifts | 150 | 111 | 74.0 |
15N chemical shifts | 40 | 39 | 97.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 72 | 70 | 97.2 |
13C chemical shifts | 70 | 34 | 48.6 |
15N chemical shifts | 34 | 33 | 97.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 139 | 138 | 99.3 |
13C chemical shifts | 80 | 77 | 96.3 |
15N chemical shifts | 6 | 6 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 10 | 10 | 100.0 |
13C chemical shifts | 10 | 10 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 19 | 19 | 100.0 |
13C chemical shifts | 17 | 15 | 88.2 |
15N chemical shifts | 2 | 2 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30----- GNDCLGFWSACNPKNDKCCANLVCSSKHKWCKGKL |||||||||||||||||||||||||||||||||| .NDCLGFWSACNPKNDKCCANLVCSSKHKWCKGKL
Dihedral angle restraints
--------10--------20--------30----- GNDCLGFWSACNPKNDKCCANLVCSSKHKWCKGKL |||||||||||||||||||||||||||||||||| .NDCLGFWSACNPKNDKCCANLVCSSKHKWCKGKL